The photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H2CO→H2+CO

Publisher Website
Google Scholar
Abstract
Ab initio molecular quantum mechanics has been applied to the unimolecular dissociation of H2CO. Basis sets as large as triple zeta plus double polarization (TZ+2P) were used in conjunction with complete optimization of all stationary point geometries. The classical barrier height is predicted with the TZ+2P basis set to be 101.9 (SCF), 95.0 (CISD), 90.4 (CCSD), and 86.8 kcal/mol (CCSDT‐1). With correction for zero‐point vibrational energies, the activation energy is predicted to be 81.4 kcal/mol, in good agreement with experimental estimates.